(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

About (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22814263) has the molecular formula C22H28N6O5S4 and a molecular weight of 584.77 g/mol. Its IUPAC name is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name	(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID	22814263
Molecular Formula	C22H28N6O5S4
Molecular Weight	584.77 g/mol
Exact Mass	584.10
IUPAC Name	(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES	CCCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)S(=O)c1cccs1
InChI	InChI=1S/C22H28N6O5S4/c1-3-4-5-6-8-14(37(33)15-9-7-10-34-15)18(29)23-16-19(30)28-17(21(31)32)13(11-35-20(16)28)12-36-22-24-25-26-27(22)2/h7,9-10,14,16,20H,3-6,8,11-12H2,1-2H3,(H,23,29)(H,31,32)/t14?,16?,20-,37?/m0/s1
InChIKey	CZYGCQYUJJMUFE-XMXXURBZSA-N
XLogP	2.25
TPSA	147.38 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	13
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22814263) is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]12)S(=O)c1cccs1.

What is the InChIKey of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CZYGCQYUJJMUFE-XMXXURBZSA-N. The full InChI is InChI=1S/C22H28N6O5S4/c1-3-4-5-6-8-14(37(33)15-9-7-10-34-15)18(29)23-16-19(30)28-17(21(31)32)13(11-35-20(16)28)12-36-22-24-25-26-27(22)2/h7,9-10,14,16,20H,3-6,8,11-12H2,1-2H3,(H,23,29)(H,31,32)/t14?,16?,20-,37?/m0/s1.

What are the key properties of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 584.77 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylsulfinyloctanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22814263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).